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In this work, the adsorption behavior of a monolayer of HfSe 2  (Ni-HfSe 2 ) decorated with a Ni catalyst toward the SF 6  decomposed gases SO 2  and SOF 2  is examined using the first-principles theory. On the pure HfSe 2  surface, Ni atom as the catalyst substitutes the Se atom. This theoretical work investigates the geometry configurations of Ni-HfSe 2  monolayers both before and after gas adsorption, as well as the electronic properties and sensitivities. The greater performance of the Ni-HfSe 2  monolayer on the SO 2  molecule is implied by the simulation's calculation of the of SO 2  and SOF 2  gas adsorption systems as −2.21 eV and −0.68 eV, respectively. This is further verified by the DOS, BS and WF analyses. The formula predicts that the Ni-HfSe 2  monolayer can detect SO 2  and SOF 2  with sensitivity up to −80.89% and 105.59%, respectively, at room temperature (298 K), which demonstrates the sensor's advantageous sensitivity to both gases as a chemical resistance-type sensor. It is hopeful that a Ni-HfSe 2  monolayer-based gas sensor will be able to distinguish between SO 2  and SOF 2  in a single gas atmosphere. In conclusion, this study may promote the steady operation of the power system and provide some guidance for cutting-edge electrical engineering resistance-type sensing materials.

Ni-doped HfSe 2 monolayer as a gas scavenger toward SO 2 and SOF 2 : a DFT study